3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

C17H12N2O3S — CID 118528210

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
SMILESC=C/C=C(\C=C)c1noc2nc(-c3cccs3)cc(C(=O)O)c12
InChIInChI=1S/C17H12N2O3S/c1-3-6-10(4-2)15-14-11(17(20)21)9-12(13-7-5-8-23-13)18-16(14)22-19-15/h3-9H,1-2H2,(H,20,21)/b10-6+
InChIKeyZFWYDAXRNLUQTI-UXBLZVDNSA-N
MW324.36 g/mol
LogP4.40
Rot. Bonds5

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 118528210) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID118528210
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
SMILESC=C/C=C(\C=C)c1noc2nc(-c3cccs3)cc(C(=O)O)c12
InChIInChI=1S/C17H12N2O3S/c1-3-6-10(4-2)15-14-11(17(20)21)9-12(13-7-5-8-23-13)18-16(14)22-19-15/h3-9H,1-2H2,(H,20,21)/b10-6+
InChIKeyZFWYDAXRNLUQTI-UXBLZVDNSA-N
XLogP4.40
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid (CID 118528210) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid is C=C/C=C(\C=C)c1noc2nc(-c3cccs3)cc(C(=O)O)c12.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is ZFWYDAXRNLUQTI-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-3-6-10(4-2)15-14-11(17(20)21)9-12(13-7-5-8-23-13)18-16(14)22-19-15/h3-9H,1-2H2,(H,20,21)/b10-6+.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid?
3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118528210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).